Theoretical modeling to design water-stable metal-organic frameworks-based materials

Prathyusha P.V.; Liya Babu; Taniya Rose Abraham; Mary Varughese; Davis Johny; Sajid Babu N.; Sabu Thomas

doi:10.1016/B978-0-443-29256-9.00002-X

Theoretical modeling to design water-stable metal-organic frameworks-based materials

Prathyusha P.V.
, Liya Babu
, Taniya Rose Abraham
, Mary Varughese
, Davis Johny
, Sajid Babu N.
, Sabu Thomas

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

Water stability is a critical challenge in the design and application of metal-organic frameworks (MOFs). This chapter explores the theoretical modeling techniques used to predict and enhance the water stability of MOFs. Key aspects, including the fundamental mechanisms of water degradation, computational approaches, and practical strategies for designing robust MOFs, are discussed. By combining Monte Carlo simulations, machine learning, density functional theory, and molecular dynamics, researchers may logically create MOFs with improved water resistance. These methods are also demonstrated through case studies of effective MOF designs.

Original language	English
Title of host publication	Water-Stable Metal-Organic Frameworks (WSMOFs)
Publisher	Elsevier
Pages	89-100
Number of pages	12
ISBN (Electronic)	9780443292569
ISBN (Print)	9780443292576
DOIs	https://doi.org/10.1016/B978-0-443-29256-9.00002-X
Publication status	Published - 1 Jan 2025
Externally published	Yes

Keywords

Ab Initio calculations
density functional theory (DFT)
grand canonical Monte Carlo (GCMC) simulations
Metal-organic frameworks (MOFs)
molecular dynamics (MD) simulations
theoretical modeling
water stability

ASJC Scopus subject areas

General Chemistry

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10.1016/B978-0-443-29256-9.00002-X

Cite this

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abstract = "Water stability is a critical challenge in the design and application of metal-organic frameworks (MOFs). This chapter explores the theoretical modeling techniques used to predict and enhance the water stability of MOFs. Key aspects, including the fundamental mechanisms of water degradation, computational approaches, and practical strategies for designing robust MOFs, are discussed. By combining Monte Carlo simulations, machine learning, density functional theory, and molecular dynamics, researchers may logically create MOFs with improved water resistance. These methods are also demonstrated through case studies of effective MOF designs.",

keywords = "Ab Initio calculations, density functional theory (DFT), grand canonical Monte Carlo (GCMC) simulations, Metal-organic frameworks (MOFs), molecular dynamics (MD) simulations, theoretical modeling, water stability",

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AU - P.V., Prathyusha

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AU - Abraham, Taniya Rose

AU - Varughese, Mary

AU - Johny, Davis

AU - N., Sajid Babu

AU - Thomas, Sabu

PY - 2025/1/1

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AB - Water stability is a critical challenge in the design and application of metal-organic frameworks (MOFs). This chapter explores the theoretical modeling techniques used to predict and enhance the water stability of MOFs. Key aspects, including the fundamental mechanisms of water degradation, computational approaches, and practical strategies for designing robust MOFs, are discussed. By combining Monte Carlo simulations, machine learning, density functional theory, and molecular dynamics, researchers may logically create MOFs with improved water resistance. These methods are also demonstrated through case studies of effective MOF designs.

KW - Ab Initio calculations

KW - density functional theory (DFT)

KW - grand canonical Monte Carlo (GCMC) simulations

KW - Metal-organic frameworks (MOFs)

KW - molecular dynamics (MD) simulations

KW - theoretical modeling

KW - water stability

UR - https://www.scopus.com/pages/publications/105026836363

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M3 - Chapter

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SN - 9780443292576

SP - 89

EP - 100

BT - Water-Stable Metal-Organic Frameworks (WSMOFs)

PB - Elsevier

ER -

Theoretical modeling to design water-stable metal-organic frameworks-based materials

Abstract

Keywords

ASJC Scopus subject areas

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